Mecarbam_CONF305_gas

Title:	Mecarbam_CONF305_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/382532
Program:	Orca 5.0.4 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H20NO5PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
Mecarbam_CONF305_gas
S	-1.269879	-0.421616	-1.614369
S	-0.638392	-1.569667	1.517550
P	-1.895902	-0.681295	0.376501
O	-2.364011	0.726064	0.945475
O	-3.308361	-1.400415	0.114474
O	4.307995	0.430255	0.287781
O	0.128301	1.852135	-0.458007
O	3.182510	-0.620323	-1.330698
N	2.196615	1.040295	-0.077547
C	0.517866	-0.312028	-1.365520
C	0.911730	0.954206	-0.622100
C	-3.169485	1.658840	0.215772
C	-3.374322	-2.784541	-0.239177
C	2.455965	2.115960	0.877658
C	3.230564	0.197627	-0.450349
C	-3.077559	2.998070	0.905236
C	-4.820295	-3.216745	-0.202336
C	5.471265	-0.352304	-0.002178
C	6.545045	0.046057	0.980933
H	0.958518	-0.329523	-2.362216
H	0.855433	-1.207517	-0.848721
H	-4.200856	1.298783	0.191747
H	-2.808427	1.737013	-0.812102
H	-2.773361	-3.368574	0.462444
H	-2.950939	-2.926157	-1.237748
H	3.183350	2.825255	0.486767
H	2.823434	1.710127	1.816609
H	1.527966	2.641826	1.063962
H	-2.051718	3.362249	0.903411
H	-3.429289	2.943389	1.935014
H	-3.697143	3.722671	0.376541
H	-5.428120	-2.641211	-0.899769
H	-5.241082	-3.105210	0.796255
H	-4.893431	-4.267586	-0.482353
H	5.790708	-0.170039	-1.030553
H	5.233324	-1.414166	0.084082
H	6.240034	-0.149666	2.008325
H	7.446858	-0.533160	0.784677
H	6.800592	1.101459	0.892384

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P3	2.103070
S1	C10	1.808305
S2	P3	1.916384
P3	O4	1.588558
P3	O5	1.606497
O4	C12	1.432245
O5	C13	1.430114
O6	C15	1.326578
O6	C18	1.431668
O7	C11	1.202898
O8	C15	1.202649
N9	C15	1.384963
N9	C11	1.398170
N9	C14	1.461757
C10	H21	1.087627
C10	H20	1.089901
C10	C11	1.520247
C12	H23	1.092245
C12	H22	1.092678
C12	C16	1.509088
C13	C17	1.509634
C13	H25	1.093825
C13	H24	1.092941
C14	H26	1.088570
C14	H27	1.086905
C14	H28	1.082786
C16	H31	1.090160
C16	H30	1.089563
C16	H29	1.088568
C17	H33	1.089351
C17	H32	1.089543
C17	H34	1.089966
C18	C19	1.509371
C18	H36	1.091608
C18	H35	1.092163
C19	H39	1.089504
C19	H37	1.089437
C19	H38	1.089622

Total SCF energy

	Value	Units
Total Energy	-1961.97613039	Eh
Nuclear Repulsion	2079.35077424	Eh
Electronic Energy	-4041.32690463	Eh
One Electron Energy	-6836.62172199	Eh
Two Electron Energy	2795.29481736	Eh
Potential Energy	-3918.38213189	Eh
Kinetic Energy	1956.40600150	Eh
Virial Ratio	2.00284712
Dispersion correction	-0.018142530	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.87102	-4.11509	0.75593
y	3.88601	-3.59252	0.29348
z	3.22036	-3.52902	-0.30866
μ [Debye]			2.20542

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1961.97613039	Eh
Final Single Point Energy	-1961.99427292
Nuclear Repulsion	2079.35077424	Eh
Dispersion correction	-0.018142530	Eh

Report data

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